2-(2-Thienyl)ethyltoluol-p-sulfonat

2-Thiopheneethanol tosylate

HCID 3682034

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Grundinformationen

CAS: 40412-06-4
Standard-SMILES: Cc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIKey: HLPRKWVEMYDPAU-UHFFFAOYSA-N
Summenformel: C13H14O3S2
Durchschnittliche Molmasse: 282,4 g/mol
Monoisotopische Masse: 282,03843665

Namen und Bezeichner

Bevorzugter Name: 2-Thiopheneethanol tosylate
IUPAC: 2-thiophen-2-ylethyl 4-methylbenzenesulfonate
Lokaler Name: 2-(2-Thienyl)ethyltoluol-p-sulfonat
Englischer Name: 2-(2-thienyl)ethyl toluene-p-sulphonate
Summenformel: C13H14O3S2
Molmasse: 282.38

Namen und Synonyme

40412-06-42-(2-Thienyl)ethyl toluene-p-sulphonate2-Thiopheneethanol Tosylate2-(2-Thienyl)ethyl Toluene-p-sulfonateDKB7RKL3U8EINECS 254-911-52-Thiopheneethanol, 2-(4-methylbenzenesulfonate)DTXSID801934292-THIENYLETHYL P-TOLUENESULFONATE2-Thiopheneethanol, 4-methylbenzenesulfonateRefChem:483792DTXCID40115920

Weitere Namen anzeigen

Clopidogrel Impurity 32200G/1KG/5KGS2-(Thiophen-2-yl)2-(2-thienyl)ethyl t2-(2-Thienyl)ethyl Tosylate2-(2-Thiophene)ethanol Tosylate2-(thiophen-2-yl)ethyl 4-methylbe

254-911-52-(Thiophen-2-yl)ethyl 4-methylbenzenesulfonate2-(2-THIENYL)ETHYL 4-METHYLBENZENESULFONATE2-thiophen-2-ylethyl 4-methylbenzenesulfonateMFCD05150366Clopidogrel Impurity 132-(2-Thienyl)ethyl p-Toluenesulfonate2-(thiophen-2-yl)ethyl 4-methylbenzene-1-sulfonate

Datenbank-Bezeichner

CAS: 40412-06-4
PubChem CID: 3682034
DTXSID: DTXSID80193429
UNII: DKB7RKL3U8
EC Number: 254-911-5
Nikkaji: J332.414A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 80 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 18
Formalladung: 0
Komplexität: 340

Physikochemische Eigenschaften

Schmelzpunkt: 30 to · 30.0 to 34.0 °C
Siedepunkt: 433.2 · 433.2±33.0 °C(Predicted)
Dichte: 1.28 · 1.280±0.06 g/cm3(Predicted)
Dampfdruck: 0 · 0-0Pa at 20-25℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
Farbe: Pale Yellow to Pale Brown Low-Melting
InChI: InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
InChIKey: HLPRKWVEMYDPAU-UHFFFAOYSA-N
SMILES: C1=CSC(CCOS(=O)(=O)C2C=CC(C)=CC=2)=C1
LogP: 2.8 at · 2.8 at 20℃

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

H411 (60%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 5 reports by companies.；There is 1 notification provided by 3 of 5 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 26-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26173

Hazard Classes and CategoriesAquatic Chronic 2 (60%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 26-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26173

Sicherheitsdaten

hs_code: 2934.99.4400

Chemie und Industrie

Anwendungen · 2 Einträge

Verwenden2-(2-thienyl)ethyl toluene-p-sulphonate is an important intermediate of the synthetic drug clopidogrel. Clopidogrel is a new and effective medicament for resisting platelet aggregation. Clinically, it is widely used in the treatment and prevention of myocardial infarction, cardiovascular and cerebrovascular diseases, etc.

VerwendenIntermediate in the preparation of Rotigotine